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MMsINC code: MMs00454115

Type: Ionized
Formula: C₁₇H₁₄N₂O₇-2

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)Nc2ccc(OC)cc2C(=O)[O-])cc1

InChI:

InChI=1/C17H16N2O7/c1-25-9-3-5-13(11(7-9)15(20)21)18-17(24)19-14-6-4-10(26-2)8-12(14)16(22)23/h3-8H,1-2H3,(H,20,21)(H,22,23)(H2,18,19,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9382 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -3.81251	SlogP: 0.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0127323	Sterimol/B1: 2.19	Sterimol/B2: 2.56542	Sterimol/B3: 3.13584
Sterimol/B4: 7.37264	Sterimol/L: 18.9975

Surface and Volume Properties
Accessible surface: 588.134	Positive charged surface: 345.911	Negative charged surface: 242.223	Volume: 311.125
Hydrophobic surface: 375.018	Hydrophilic surface: 213.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00454114
AURORAFEINCHEMIE-ZINC02551264